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Chemical ID: 4702709
Chemical ID:
4702709
Name [?]:
None
SMILES [?]:
COc1cccc(c1)CN2c3cc(ccc3N4CSCC4C2=O)C(F)(F)F
InChi [?]:
InChI=1/C19H17F3N2O2S/c1-26-14-4-2-3-12(7-14)9-23-16-8-13(19(20,21)22)5-6-15(16)24-11-27-10-17(24)18(23)25/h2-8,17H,9-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,14,15,8,12,9,20,18,7,13,3,16,11,21,22,24,25,26,27,10,17,23,2,19/E:(20,21,22)/rA:27cCOCCCCCCCNCCCCCCNCSCCCOCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s18;s19;s17s20;s10s21;d22;s13;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17F3N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.82499 |
Area: | 525.673 |
Solvation: | -4.31683 |
Coulombic: | -50.736 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.412 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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